LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units               metal
atom_style          atomic

read_data           data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000225067 secs

replicate           17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  1 by 1 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.00226521 secs

neighbor            0.5 bin
neigh_modify        delay 5 every 1

pair_style          airebo/morse 3.0 1 1
pair_coeff          * * CH.airebo-m C H
Reading potential file CH.airebo-m with DATE: 2016-03-15

velocity            all create 300.0 761341

fix                 1 all nve
timestep            0.0005

thermo              10
run                 100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.7
  ghost atom cutoff = 10.7
  binsize = 5.35, bins = 14 13 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo/morse, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -139283.82            0   -138018.14    152.25266 
      10    166.76148   -138718.75            0   -138015.19    17412.343 
      20     207.7293   -138891.79            0    -138015.4   -19395.339 
      30    138.54469   -138596.42            0   -138011.92   -11909.248 
      40    153.95239    -138661.7            0   -138012.19   -2448.7701 
      50    126.22907   -138545.12            0   -138012.57    5206.1374 
      60    181.02757   -138778.28            0   -138014.54    22506.777 
      70    185.72779   -138799.18            0   -138015.61   -10803.744 
      80    164.28396    -138709.5            0    -138016.4   -1524.7353 
      90    180.26403   -138776.42            0    -138015.9   -27143.467 
     100    164.05694   -138706.58            0   -138014.44    5157.5517 
Loop time of 111.537 on 1 procs for 100 steps with 32640 atoms

Performance: 0.039 ns/day, 619.650 hours/ns, 0.897 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.58     | 103.58     | 103.58     |   0.0 | 92.87
Neigh   | 7.8371     | 7.8371     | 7.8371     |   0.0 |  7.03
Comm    | 0.046259   | 0.046259   | 0.046259   |   0.0 |  0.04
Output  | 0.001497   | 0.001497   | 0.001497   |   0.0 |  0.00
Modify  | 0.047151   | 0.047151   | 0.047151   |   0.0 |  0.04
Other   |            | 0.02204    |            |       |  0.02

Nlocal:    32640 ave 32640 max 32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    48094 ave 48094 max 48094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.22109e+07 ave 2.22109e+07 max 2.22109e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22210922
Ave neighs/atom = 680.482
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:01:53
